3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C28H36N6O3 — CID 71624873

IUPAC3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C
InChIInChI=1S/C28H36N6O3/c1-17-13-23(33(5)6)29-15-20(17)19-14-18(9-10-22(19)37-7)21-16-30-27(36)25-24(31-21)26(28(2,3)4)32-34(25)11-8-12-35/h9-10,13-15,35H,8,11-12,16H2,1-7H3,(H,30,36)
InChIKeyBOHRYBPFPSNUAN-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.87
Rot. Bonds7

About 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624873) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624873
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C
InChIInChI=1S/C28H36N6O3/c1-17-13-23(33(5)6)29-15-20(17)19-14-18(9-10-22(19)37-7)21-16-30-27(36)25-24(31-21)26(28(2,3)4)32-34(25)11-8-12-35/h9-10,13-15,35H,8,11-12,16H2,1-7H3,(H,30,36)
InChIKeyBOHRYBPFPSNUAN-UHFFFAOYSA-N
XLogP3.87
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624873) is 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C.
What is the InChIKey of 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is BOHRYBPFPSNUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-17-13-23(33(5)6)29-15-20(17)19-14-18(9-10-22(19)37-7)21-16-30-27(36)25-24(31-21)26(28(2,3)4)32-34(25)11-8-12-35/h9-10,13-15,35H,8,11-12,16H2,1-7H3,(H,30,36).
What are the key properties of 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 504.64 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).